ACCESSION: MSBNK-RIKEN-PR306776
RECORD_TITLE: Petunidin-3-O-beta-glucoside; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: registered in RIKEN PlaSMA

CH$NAME: Petunidin-3-O-beta-glucoside
CH$COMPOUND_CLASS: Anthocyanidin-3-O-glycosides
CH$FORMULA: C₂₂H₂₃O₁₂⁺
CH$EXACT_MASS: 479.414
CH$SMILES: COC1=CC(=CC(O)=C1O)C1=C(OC2OC(CO)C(O)C(O)C2O)C=C2C(O)=CC(O)=CC2=[O+]1
CH$IUPAC: InChI=1S/C22H22O12/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27)/p+1
CH$LINK: INCHIKEY CCQDWIRWKWIUKK-UHFFFAOYSA-O

AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.38115
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M-2H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 477.10330111576

PK$SPLASH: splash10-006x-0390000000-a5f35f533c14499e2d24
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  107.01071 40.0 40
  113.3183 35.0 35
  135.0058 35.0 35
  143.0423 35.0 35
  143.05225 33.0 33
  145.0343 32.0 32
  149.02231 39.0 39
  149.98904 44.0 44
  155.05103 35.0 35
  157.02707 44.0 44
  167.04781 49.0 49
  170.03616 63.0 63
  173.03133 95.0 95
  173.0433 32.0 32
  175.03607 40.0 40
  181.02956 51.0 51
  184.40952 44.0 44
  186.03217 128.0 128
  187.02859 49.0 49
  192.00861 67.0 67
  197.01743 76.0 76
  197.02434 72.0 72
  199.0322 72.0 72
  199.04419 392.0 392
  200.04329 54.0 54
  201.01831 77.0 77
  202.01552 40.0 40
  203.03375 69.0 69
  213.01904 58.0 58
  215.03352 76.0 76
  225.01741 44.0 44
  226.02486 98.0 98
  226.98381 44.0 44
  227.03387 79.0 79
  229.01994 65.0 65
  242.02034 427.0 427
  242.03015 213.0 213
  243.02892 1000.0 999
  244.02727 105.0 105
  257.03897 81.0 81
  258.03516 51.0 51
  270.01273 533.0 532
  270.02792 100.0 100
  271.01981 453.0 453
  271.25797 47.0 47
  272.03009 320.0 320
  272.3103 44.0 44
  273.03162 86.0 86
  299.01807 40.0 40
  301.03406 47.0 47
//